- InChI
- InChI=1S/C17H25NO6/c1-10-11(2)17(3,22)16(21)23-9-12-5-7-18(4)8-6-13(14(12)19)24-15(10)20/h5,10-11,13,22H,6-9H2,1-4H3/b12-5-/t10?,11?,13-,17?/m1/s1
- InChI Key
- FOABCWZGJMZLSP-SIXBAVFQSA-N
- Formula
- C17H25NO6
- SMILES
-
CC1C(=O)OC2CCN(C)CC=C(COC(=O)C
(C)(O)C1C)C2=O - Molecular Weight1
- 339.38
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6972 | Relay (1.0) Calculated Property | |
| ΔfG° | -502.68 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -999.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 114.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.63 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.85 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.309 | Crippen Calculated Property | |
| McVol | 256.670 | ml/mol | McGowan Calculated Property |
| Pc | 1559.18 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2424.00; 2424.00] |
|
|
| Inp | 2424.00 | NIST | |
| Inp | 2424.00 | NIST | |
| Tboil | 659.61 | K | Relay (1.0) Calculated Property |
| Tc | 948.04 | K | Relay (1.0) Calculated Property |
| Tfus | 461.26 | K | Relay (1.0) Calculated Property |
| Vc | 0.865 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Croaegyptine.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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